Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T18477 Target Info
Target Name Heat shock protein 90 alpha (HSP90A)
Synonyms Renal carcinoma antigen NY-REN-38; Lipopolysaccharide-associated protein 2; LPS-associated protein 2; LAP-2; Heat shock protein HSP 90-alpha; Heat shock 86 kDa; HSPCA; HSPC1; HSP90A; HSP86; HSP 86
Target Type Successful Target
Gene Name HSP90AA1
Biochemical Class Heat shock protein
UniProt ID
HS90A_HUMAN
Ligand General Information  Top
Ligand Name (1E)-1-imidazo[4,5-c]pyridin-2-ylidene-3,4-dihydro-2H-pyrido[1,2-b]isoindol-6-ol Ligand Info
Canonical SMILES C1CC(=C2N=C3C=CN=CC3=N2)C4=C5C=CC=CC5=C(N4C1)O
InChI 1S/C18H14N4O/c23-18-12-5-2-1-4-11(12)16-13(6-3-9-22(16)18)17-20-14-7-8-19-10-15(14)21-17/h1-2,4-5,7-8,10,23H,3,6,9H2/b17-13+
InChIKey DBODZRLVRAPIEF-GHRIWEEISA-N
PubChem Compound ID 135566392
Drug Binding Sites of Target  Top
PDB ID: 2YK2      Tricyclic series of Hsp90 inhibitors
Method X-ray diffraction Resolution 1.74 Å Mutation No [1]
PDB Sequence
METFAFQAEI
26
AQLMSLIINT
36
FYSNKEIFLR
46
ELISNSSDAL
56
DKIRYESLTD
66

PSKLDSGKEL
76
HINLIPNKQD
86
RTLTIVDTGI
96
GMTKADLINN
106
LGTIAKSGTK
116

AFMEALQAGA
126
DISMIGQFGV
136
GFYSAYLVAE
146
KVTVITKHND
156
DEQYAWESSA
166

GGSFTVRTDT
176
GEPMGRGTKV
186
ILHLKEDQTE
196
YLEERRIKEI
206
VKKHSQFIGY
216

PITLFVE
Residue
Distance (Å)
PHE22
3.653
ILE26
3.930
ASN51
3.089
MET98
3.976
ASP102
4.697
LEU103
2.695
ILE104
3.464
LEU107
3.350
GLY108
3.386
Residue
Distance (Å)
ILE110
3.977
ALA111
3.638
GLY135
3.195
VAL136
4.102
PHE138
3.333
TYR139
2.620
VAL150
4.001
TRP162
3.561
PHE170
3.472
PDB ID: 2YJX      Tricyclic series of Hsp90 inhibitors
Method X-ray diffraction Resolution 1.83 Å Mutation No [1]
PDB Sequence
METFAFQAEI
26
AQLMSLIINT
36
FYSNKEIFLR
46
ELISNSSDAL
56
DKIRYESLTD
66

PSKLDSGKEL
76
HINLIPNKQD
86
RTLTIVDTGI
96
GMTKADLINN
106
LGTIAKSGTK
116

AFMEALQAGA
126
DISMIGQFGV
136
GFYSAYLVAE
146
KVTVITKHND
156
DEQYAWESSA
166

GGSFTVRTDT
176
GEPMGRGTKV
186
ILHLKEDQTE
196
YLEERRIKEI
206
VKKHSQFIGY
216

PITLFVE
Residue
Distance (Å)
PHE22
3.772
ILE26
4.164
ASN51
4.695
MET98
3.938
ASP102
4.666
LEU103
2.585
ILE104
3.358
LEU107
3.275
GLY108
3.407
Residue
Distance (Å)
ILE110
4.076
ALA111
3.669
GLY135
3.136
VAL136
4.025
PHE138
3.324
TYR139
2.640
VAL150
3.936
TRP162
3.387
PHE170
3.397
References  Top
REF 1 Tricyclic series of heat shock protein 90 (Hsp90) inhibitors part I: discovery of tricyclic imidazo[4,5-c]pyridines as potent inhibitors of the Hsp90 molecular chaperone. J Med Chem. 2011 Oct 27;54(20):7206-19.

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